New heteroligand complex of cobalt with phthalocyanine, oxo and fluoro ligands: DFT consideration

Based on the results of a quantum chemical calculation using the DFT method in the OPBE/TZVP and B3PW91/TZVP levels, the possibility of the existence of a cobalt heteroligand complex containing in the inner coordination sphere tetra[benzo]derivative of porphyrazine (phthalocyanine), oxide (O[Formula: see text] and fluoride (F[Formula: see text] ions, with possible oxidation state of Co(V) that is non-characteristic for the given 3[Formula: see text]-element, has been shown. The data on the structural parameters, multiplicity of the ground state, NBO analysis data and standard thermodynamic parameters of formation (standard enthalpy [Formula: see text], entropy [Formula: see text] and Gibbs’s energy [Formula: see text] for the indicated complex have been presented. At the same time, it has been noted that the porphyrazine itself as well as di[benzo]porphyrazine, do not form such metalcomplexes.